acetic acid;(3-chlorophenyl)methanamine

C9H12ClNO2 — CID 174881740

IUPACacetic acid;(3-chlorophenyl)methanamine
SMILESCC(=O)O.NCc1cccc(Cl)c1
InChIInChI=1S/C7H8ClN.C2H4O2/c8-7-3-1-2-6(4-7)5-9;1-2(3)4/h1-4H,5,9H2;1H3,(H,3,4)
InChIKeyJTDOKYXDAYMREG-UHFFFAOYSA-N
MW201.65 g/mol
LogP1.89
Rot. Bonds1

About acetic acid;(3-chlorophenyl)methanamine

acetic acid;(3-chlorophenyl)methanamine (PubChem CID 174881740) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is acetic acid;(3-chlorophenyl)methanamine.

Molecular Properties

Compound Nameacetic acid;(3-chlorophenyl)methanamine
PubChem CID174881740
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Nameacetic acid;(3-chlorophenyl)methanamine
SMILESCC(=O)O.NCc1cccc(Cl)c1
InChIInChI=1S/C7H8ClN.C2H4O2/c8-7-3-1-2-6(4-7)5-9;1-2(3)4/h1-4H,5,9H2;1H3,(H,3,4)
InChIKeyJTDOKYXDAYMREG-UHFFFAOYSA-N
XLogP1.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(3-chlorophenyl)methanamine?
The IUPAC name of acetic acid;(3-chlorophenyl)methanamine (CID 174881740) is acetic acid;(3-chlorophenyl)methanamine.
What is the SMILES notation for acetic acid;(3-chlorophenyl)methanamine?
The canonical SMILES for acetic acid;(3-chlorophenyl)methanamine is CC(=O)O.NCc1cccc(Cl)c1.
What is the InChIKey of acetic acid;(3-chlorophenyl)methanamine?
The InChIKey is JTDOKYXDAYMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN.C2H4O2/c8-7-3-1-2-6(4-7)5-9;1-2(3)4/h1-4H,5,9H2;1H3,(H,3,4).
What are the key properties of acetic acid;(3-chlorophenyl)methanamine?
acetic acid;(3-chlorophenyl)methanamine has a molecular weight of 201.65 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3-chlorophenyl)methanamine is sourced from PubChem (CID 174881740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).